N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide

C47H32F3N9O4S — CID 134571789

About N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide

N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide (PubChem CID 134571789) has the molecular formula C47H32F3N9O4S and a molecular weight of 875.89 g/mol. Its IUPAC name is N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide
• PubChem CID: 134571789
• Molecular Formula: C47H32F3N9O4S
• Molecular Weight: 875.89 g/mol
• Exact Mass: 875.23
• IUPAC Name: N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide
• SMILES: Cc1noc(C)c1-c1cc(-c2cccc3nc(-n4c(NS(=O)(=O)C5CC5)nc5c6cc(cc54)c4c(C)onc4c4cccc(c4)c4ncccc64)ccc23)c2nc(C(F)(F)F)[nH]c2c1
• InChI: InChI=1S/C47H32F3N9O4S/c1-22-39(23(2)62-56-22)27-18-33(43-36(20-27)53-45(54-43)47(48,49)50)30-9-5-11-35-31(30)14-15-38(52-35)59-37-21-28-19-34(44(37)55-46(59)58-64(60,61)29-12-13-29)32-10-6-16-51-41(32)25-7-4-8-26(17-25)42-40(28)24(3)63-57-42/h4-11,14-21,29H,12-13H2,1-3H3,(H,53,54)(H,55,58)
• InChIKey: AGAKCUQPJQHSDK-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 170.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.89
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide?

The IUPAC name of N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide (CID 134571789) is N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide.

What is the SMILES notation for N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide?

The canonical SMILES for N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide is Cc1noc(C)c1-c1cc(-c2cccc3nc(-n4c(NS(=O)(=O)C5CC5)nc5c6cc(cc54)c4c(C)onc4c4cccc(c4)c4ncccc64)ccc23)c2nc(C(F)(F)F)[nH]c2c1.

What is the InChIKey of N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide?

The InChIKey is AGAKCUQPJQHSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32F3N9O4S/c1-22-39(23(2)62-56-22)27-18-33(43-36(20-27)53-45(54-43)47(48,49)50)30-9-5-11-35-31(30)14-15-38(52-35)59-37-21-28-19-34(44(37)55-46(59)58-64(60,61)29-12-13-29)32-10-6-16-51-41(32)25-7-4-8-26(17-25)42-40(28)24(3)63-57-42/h4-11,14-21,29H,12-13H2,1-3H3,(H,53,54)(H,55,58).

What are the key properties of N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide?

N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide has a molecular weight of 875.89 g/mol, XLogP of 11.18, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide is sourced from PubChem (CID 134571789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).